3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dimethyl-1,2,4-triazole

C17H16ClN3S — CID 7872304

IUPAC3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(S[C@H](c2ccccc2)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C17H16ClN3S/c1-12-19-20-17(21(12)2)22-16(13-6-4-3-5-7-13)14-8-10-15(18)11-9-14/h3-11,16H,1-2H3/t16-/m1/s1
InChIKeyJJZMCNWIICZGJU-MRXNPFEDSA-N
MW329.86 g/mol
LogP4.66
Rot. Bonds4

About 3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dimethyl-1,2,4-triazole

3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dimethyl-1,2,4-triazole (PubChem CID 7872304) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dimethyl-1,2,4-triazole
PubChem CID7872304
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(S[C@H](c2ccccc2)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C17H16ClN3S/c1-12-19-20-17(21(12)2)22-16(13-6-4-3-5-7-13)14-8-10-15(18)11-9-14/h3-11,16H,1-2H3/t16-/m1/s1
InChIKeyJJZMCNWIICZGJU-MRXNPFEDSA-N
XLogP4.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole
CID 8723210
3-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-cyclopropyl-5-methyl-1,2,4-triazole
CID 17490022
3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 2551331
3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-cyclopropyl-4-ethyl-1,2,4-triazole
CID 41138558
3-(2-chlorophenyl)-4-methyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 7690316
4-[5-[(4-chlorophenyl)-phenylmethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 78606101
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-N-propylpropan-1-amine
CID 64625634
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methylphenyl)ethanamine
CID 55225297
2-(4-bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 55222832
1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110884576
4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 63513169
4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
CID 78764056

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dimethyl-1,2,4-triazole (CID 7872304) is 3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dimethyl-1,2,4-triazole is Cc1nnc(S[C@H](c2ccccc2)c2ccc(Cl)cc2)n1C.
What is the InChIKey of 3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dimethyl-1,2,4-triazole?
The InChIKey is JJZMCNWIICZGJU-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16ClN3S/c1-12-19-20-17(21(12)2)22-16(13-6-4-3-5-7-13)14-8-10-15(18)11-9-14/h3-11,16H,1-2H3/t16-/m1/s1.
What are the key properties of 3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dimethyl-1,2,4-triazole?
3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dimethyl-1,2,4-triazole has a molecular weight of 329.86 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 7872304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).